[gmx-developers] MTTK Pressure Coupling

[Shirts, Michael (mrs5pt)]

It worked in every case I tried in the release when I checked it in; at
least, every case that you were not physically prevented from in grompp
(i.e. it doesn't work in leapfrog). Qinv should and QPinv should be
allocated and defined.

However, I occasionally find some strange bugs occurring with some
combination of options that I didn't think to try (updated regression
testing . . . ) If you can send/post to redmine problematic files, then I
can see what might be the cause.

Best,
~~~~~~~~~~~~
Michael Shirts
Assistant Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu
(434)-243-1821


> From: David van der Spoel <spoel at xray.bmc.uu.se>
> Reply-To: Discussion list for GROMACS development <gmx-developers at gromacs.org>
> Date: Wed, 30 Mar 2011 05:56:51 -0400
> To: Discussion list for GROMACS development <gmx-developers at gromacs.org>
> Subject: [gmx-developers] MTTK Pressure Coupling
> 
> Does it work at all in the release branch?
> 
> I get a SEGV due to Qinv in the below structure being accessed:
> 
> (gdb) p *MassQ
> $1 = {Qinv = 0x0, QPinv = 0x0, Winv = 0.011614344934256032, Winvm = {{
>        0.00465625431, 0, 0}, {0, 0.00465625431, 0}, {0, 0, 0.00465625431}}}
> 
> 
> -- 
> David van der Spoel, Ph.D., Professor of Biology
> Dept. of Cell & Molec. Biol., Uppsala University.
> Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
> spoel at xray.bmc.uu.se    http://folding.bmc.uu.se
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